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23945-50-8 | 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-
CAS No: 23945-50-8 Catalog No: AG00364T MDL No:MFCD00038020
Product Description
Catalog Number:
AG00364T
Chemical Name:
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-
CAS Number:
23945-50-8
Molecular Formula:
C5H4N2O3S
Molecular Weight:
172.1619
MDL Number:
MFCD00038020
IUPAC Name:
4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
InChI:
InChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChI Key:
XKHWTDCFQVKNHW-UHFFFAOYSA-N
SMILES:
OC(=O)c1c[nH]c(=S)[nH]c1=O
EC Number:
245-948-8
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.994g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
172.158g/mol
Monoisotopic Mass:
171.994g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Structure-activity relationship of ligands of uracil phosphoribosyltransferase from Toxoplasma gondii. | Biochemical pharmacology 19940817 |
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